La3(Sn3Pd2)2

Alexandria ALEX

Alex-ID: agm008294676 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

La3(Sn3Pd2)2

Alex-ID

agm008294676

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

632.88

Å³

Cell a

4.7169

Cell b

9.5762

Cell c

14.2146

α angle

80.29

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La3(Sn3Pd2)2

6.00 · 23.1%

12.00 · 46.2%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.0008

eV/atom

Formation energy

-0.8258

eV/atom

Corrected total energy

-140.6126

Raw total energy

-140.6126

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.9372

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6_14_spg11

Decomposition

La3(Sn3Pd2)2

Computed at

2024-11-02 19:54:14.986008

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008294676).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008294676
data_agm008294676
_cell_length_a     4.71694
_cell_length_b     9.57616
_cell_length_c     14.21458
_cell_angle_alpha  80.29146
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       632.87867
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.75000 0.23525 0.55926 1.00000
  La2 La 0.75000 0.40860 0.81528 1.00000
  La3 La 0.25000 0.76475 0.44074 1.00000
  La4 La 0.25000 0.59140 0.18472 1.00000
  La5 La 0.25000 0.06495 0.18485 1.00000
  La6 La 0.75000 0.93505 0.81515 1.00000
  Sn1 Sn 0.25000 0.42335 0.42860 1.00000
  Sn2 Sn 0.25000 0.87219 0.99204 1.00000
  Sn3 Sn 0.25000 0.11302 0.42847 1.00000
  Sn4 Sn 0.75000 0.30172 0.29100 1.00000
  Sn5 Sn 0.25000 0.69828 0.70900 1.00000
  Sn6 Sn 0.25000 0.19364 0.72601 1.00000
  Sn7 Sn 0.75000 0.12781 0.00796 1.00000
  Sn8 Sn 0.75000 0.80636 0.27399 1.00000
  Sn9 Sn 0.75000 0.62235 0.99419 1.00000
  Sn10 Sn 0.75000 0.88698 0.57153 1.00000
  Sn11 Sn 0.25000 0.37765 0.00581 1.00000
  Sn12 Sn 0.75000 0.57665 0.57140 1.00000
  Pd1 Pd 0.25000 0.64413 0.89645 1.00000
  Pd2 Pd 0.75000 0.02390 0.37448 1.00000
  Pd3 Pd 0.25000 0.15178 0.91389 1.00000
  Pd4 Pd 0.25000 0.97610 0.62552 1.00000
  Pd5 Pd 0.75000 0.35587 0.10355 1.00000
  Pd6 Pd 0.75000 0.84822 0.08611 1.00000
  Pd7 Pd 0.25000 0.46146 0.62600 1.00000
  Pd8 Pd 0.75000 0.53854 0.37400 1.00000

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